4-(4-chloro-2-methylphenoxy)butanehydrazide

• ChemBase ID: 25802
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(c(ccc(c1)Cl)OCCCC(=O)NN)C
• Canonical SMILES: NNC(=O)CCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C11H15ClN2O2/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(15)14-13/h4-5,7H,2-3,6,13H2,1H3,(H,14,15)
• InChIKey: SOMMQLJPDBEQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-methylphenoxy)butanehydrazide
• IUPAC Traditional name: 4-(4-chloro-2-methylphenoxy)butanehydrazide
• Synonyms: 4-(4-Chloro-2-methylphenoxy)butanohydrazide

Database IDs

• MDL Number: MFCD01365771
• PubChem SID: 160989109
• PubChem CID: 3672669

CALCULATED PROPERTIES

• Acid pKa: 12.050582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8307265
• LogD (pH = 7.4): 1.8332384
• Log P: 1.8332796
• Molar Refractivity: 64.2125 cm^3
• Polarizability: 24.65669 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.246

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%